Materials Data on Li6MgBr8 by Materials Project

doi:10.17188/1203058

Title: Materials Data on Li6MgBr8 by Materials Project

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Abstract

Li6MgBr8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with eight equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–Br bond lengths are 2.77 Å. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share edges with twelve equivalent LiBr6 octahedra. All Mg–Br bond lengths are 2.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent BrLi6 octahedra and edges with twelve equivalent BrLi4Mg square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent Li1+ and one Mg2+ atom to form BrLi4Mg square pyramids that share corners with nine equivalent BrLi4Mg square pyramids, edges with four equivalent BrLi6 octahedra, and edges with four equivalent BrLi4Mg square pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29008

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Li6MgBr8; Br-Li-Mg

OSTI Identifier:: 1203058

DOI:: https://doi.org/10.17188/1203058

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                    The Materials Project. Materials Data on Li6MgBr8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203058.

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                    The Materials Project. Materials Data on Li6MgBr8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203058

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                    The Materials Project. 2020.  
"Materials Data on Li6MgBr8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203058.  https://www.osti.gov/servlets/purl/1203058. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203058,

  title        = {Materials Data on Li6MgBr8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li6MgBr8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with eight equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–Br bond lengths are 2.77 Å. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share edges with twelve equivalent LiBr6 octahedra. All Mg–Br bond lengths are 2.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent BrLi6 octahedra and edges with twelve equivalent BrLi4Mg square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent Li1+ and one Mg2+ atom to form BrLi4Mg square pyramids that share corners with nine equivalent BrLi4Mg square pyramids, edges with four equivalent BrLi6 octahedra, and edges with four equivalent BrLi4Mg square pyramids.},

  doi          = {10.17188/1203058},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203058

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